N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H16BrN3O6S — CID 126209158

About N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126209158) has the molecular formula C23H16BrN3O6S and a molecular weight of 542.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126209158
• Molecular Formula: C23H16BrN3O6S
• Molecular Weight: 542.37 g/mol
• Exact Mass: 540.99
• IUPAC Name: N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16BrN3O6S/c1-13-2-8-17(18(10-13)27(31)32)19-9-7-16(33-19)11-20-22(29)26(23(30)34-20)12-21(28)25-15-5-3-14(24)4-6-15/h2-11H,12H2,1H3,(H,25,28)/b20-11+
• InChIKey: VKSVKTRKBIMFEG-RGVLZGJSSA-N
• XLogP: 5.60
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126209158) is N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is VKSVKTRKBIMFEG-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16BrN3O6S/c1-13-2-8-17(18(10-13)27(31)32)19-9-7-16(33-19)11-20-22(29)26(23(30)34-20)12-21(28)25-15-5-3-14(24)4-6-15/h2-11H,12H2,1H3,(H,25,28)/b20-11+.

What are the key properties of N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 542.37 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126209158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).